OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of HEPTANOL


Physiochemical Properties
Molecular Weight 116.204 nRot 5
Heavy Atom Molecular Weight 100.076 nRig 0
Exact Molecular Weight 116.12 nRing 0
Solubility: LogS -1.832 nHRing 0
Solubility: LogP 2.473 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 23.1607
nHD 1 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.544
Synth 1.565
Natural Product Likeliness 0.938
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.046
HIA 0.004
CACO-2 -4.212
Distribution
MDCK 0.0000256
BBB 0.989
PPB 0.682947
VDSS 0.963
Metabolism
FU 0.421991
CYP1A2-inh 0.773
CYP1A2-sub 0.731
CYP2c19-inh 0.122
CYP2c19-sub 0.258
CYP2c9-inh 0.081
CYP2c9-sub 0.595
CYP2d6-inh 0.007
CYP2d6-sub 0.114
CYP3a4-inh 0.017
CYP3a4-sub 0.116
Excretion
CL 8.775
T12 0.716
Toxicity
hERG 0.048
Ames 0.008
ROA 0.099
SkinSen 0.752
Carcinogencity 0.171
EI 0.988
Respiratory 0.119
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.956764
OSADHI

A database of all the medicinal plants having PAN India presence.
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